FMO DATABASE

FMODB ID: G6KZ1

Calculation Name: 3GVC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GVC

Chain ID: A

ChEMBL ID:

UniProt ID: I6XZC4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2778901.437949
FMO2-HF: Nuclear repulsion	2687723.872982
FMO2-HF: Total energy	-91177.564967
FMO2-MP2: Total energy	-91434.130655

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:27:LEU)

Summations of interaction energy for fragment #1(A:27:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-20.528	-7.837	7.548	-6.265	-13.972	-0.035

Interaction energy analysis for fragmet #1(A:27:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	29	GLY	0	-0.049	-0.026	3.854	0.118	1.250	-0.003	-0.457	-0.672	0.001
4	A	30	LYS	1	0.861	0.951	3.147	-1.197	-0.216	0.090	-0.200	-0.872	0.000
5	A	31	VAL	0	0.034	0.009	5.159	-0.271	-0.233	-0.001	-0.003	-0.034	0.000
6	A	32	ALA	0	0.008	0.001	5.065	0.190	0.190	0.000	0.000	0.000	0.000
7	A	33	ILE	0	0.017	0.020	7.162	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	34	VAL	0	-0.005	-0.007	8.619	0.023	0.023	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.056	0.028	11.120	0.011	0.011	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.013	0.006	14.740	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	37	ALA	0	-0.024	-0.015	13.628	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	38	GLY	0	0.052	0.030	14.867	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	39	ALA	0	-0.039	-0.030	17.569	0.008	0.008	0.000	0.000	0.000	0.000
14	A	40	GLY	0	0.010	-0.004	16.715	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	41	ILE	0	0.025	0.007	12.309	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	42	GLY	0	0.054	0.037	12.259	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	43	LEU	0	0.007	0.019	11.927	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	44	ALA	0	-0.028	-0.020	11.972	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	45	VAL	0	-0.014	-0.016	7.290	-0.131	-0.131	0.000	0.000	0.000	0.000
20	A	46	ALA	0	0.003	0.005	7.313	-0.203	-0.203	0.000	0.000	0.000	0.000
21	A	47	ARG	1	0.824	0.898	8.828	0.423	0.423	0.000	0.000	0.000	0.000
22	A	48	ARG	1	0.858	0.921	5.677	1.585	1.585	0.000	0.000	0.000	0.000
23	A	49	LEU	0	-0.027	-0.031	2.425	-1.147	-0.688	0.824	-0.192	-1.091	0.000
24	A	50	ALA	0	0.027	0.019	4.431	-0.966	-0.903	-0.001	-0.016	-0.046	0.000
25	A	51	ASP	-1	-0.909	-0.953	7.053	-1.300	-1.300	0.000	0.000	0.000	0.000
26	A	52	GLU	-1	-0.915	-0.935	2.203	-6.304	-4.543	3.458	-1.688	-3.532	-0.004
27	A	53	GLY	0	0.005	-0.004	2.469	-6.318	-3.579	0.984	-2.083	-1.641	-0.028
28	A	54	CYS	0	-0.110	-0.044	2.815	-0.362	0.464	0.178	-0.207	-0.796	0.000
29	A	55	HIS	0	0.033	0.020	4.657	0.372	0.495	-0.001	-0.012	-0.110	0.000
30	A	56	VAL	0	0.007	-0.007	7.275	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.011	0.008	9.591	0.078	0.078	0.000	0.000	0.000	0.000
32	A	58	CYS	0	-0.027	-0.021	12.324	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.025	0.008	14.002	0.044	0.044	0.000	0.000	0.000	0.000
34	A	60	ASP	-1	-0.825	-0.922	16.313	-0.251	-0.251	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.002	0.011	19.181	0.012	0.012	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.884	-0.932	22.577	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	63	GLY	0	0.029	-0.007	22.225	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	64	ASP	-1	-0.856	-0.919	22.722	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	65	ALA	0	-0.035	-0.021	21.268	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	66	ALA	0	-0.025	-0.007	18.446	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	67	ASP	-1	-0.847	-0.940	18.352	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	68	ALA	0	-0.058	-0.008	20.276	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	69	ALA	0	-0.040	-0.023	15.417	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.004	-0.001	15.439	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	71	THR	0	-0.023	-0.026	16.324	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	72	LYS	1	0.873	0.935	17.477	0.330	0.330	0.000	0.000	0.000	0.000
47	A	73	ILE	0	-0.010	0.001	11.369	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	74	GLY	0	0.030	0.032	14.148	-0.036	-0.036	0.000	0.000	0.000	0.000
49	A	75	CYS	0	-0.090	-0.052	10.755	0.026	0.026	0.000	0.000	0.000	0.000
50	A	76	GLY	0	-0.008	-0.010	12.090	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	77	ALA	0	-0.020	-0.003	11.752	0.008	0.008	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.025	0.018	13.085	0.070	0.070	0.000	0.000	0.000	0.000
53	A	79	ALA	0	0.036	0.029	15.236	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	80	CYS	0	-0.051	-0.024	17.456	0.029	0.029	0.000	0.000	0.000	0.000
55	A	81	ARG	1	0.891	0.935	19.079	0.133	0.133	0.000	0.000	0.000	0.000
56	A	82	VAL	0	-0.029	-0.035	18.747	0.017	0.017	0.000	0.000	0.000	0.000
57	A	83	ASP	-1	-0.835	-0.890	21.854	-0.114	-0.114	0.000	0.000	0.000	0.000
58	A	84	VAL	0	-0.007	-0.015	18.995	0.007	0.007	0.000	0.000	0.000	0.000
59	A	85	SER	0	-0.055	-0.040	22.068	0.012	0.012	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.772	-0.869	24.952	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.762	-0.841	23.769	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	88	GLN	0	-0.031	-0.028	23.773	0.002	0.002	0.000	0.000	0.000	0.000
63	A	89	GLN	0	0.034	0.008	23.385	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	90	ILE	0	0.003	0.009	18.650	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.034	-0.019	19.427	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	92	ALA	0	0.003	0.003	20.660	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	93	MET	0	0.000	0.003	15.801	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	94	VAL	0	-0.041	-0.025	15.551	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	95	ASP	-1	-0.809	-0.900	16.518	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	96	ALA	0	-0.017	-0.001	18.455	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	97	CYS	0	-0.029	0.005	12.377	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.030	-0.012	14.516	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	99	ALA	0	-0.045	-0.025	16.377	0.004	0.004	0.000	0.000	0.000	0.000
74	A	100	ALA	0	-0.037	-0.001	15.176	0.008	0.008	0.000	0.000	0.000	0.000
75	A	101	PHE	0	-0.011	-0.027	11.332	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	102	GLY	0	0.012	0.014	12.718	0.004	0.004	0.000	0.000	0.000	0.000
77	A	103	GLY	0	-0.022	-0.028	12.995	0.052	0.052	0.000	0.000	0.000	0.000
78	A	104	VAL	0	-0.004	-0.012	10.199	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.756	-0.837	6.613	-0.108	-0.108	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.775	0.871	3.146	-1.656	-0.975	0.041	-0.115	-0.607	0.000
81	A	107	LEU	0	0.009	0.009	6.494	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	108	VAL	0	-0.004	-0.007	7.431	0.036	0.036	0.000	0.000	0.000	0.000
83	A	109	ALA	0	0.011	0.016	10.060	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	110	ASN	0	-0.047	-0.047	13.441	0.017	0.017	0.000	0.000	0.000	0.000
85	A	111	ALA	0	-0.020	0.005	15.022	0.009	0.009	0.000	0.000	0.000	0.000
86	A	112	GLY	0	0.003	-0.013	18.171	0.014	0.014	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.017	-0.009	21.514	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	114	VAL	0	0.017	0.001	24.642	0.006	0.006	0.000	0.000	0.000	0.000
89	A	115	HIS	0	0.013	0.009	26.884	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	116	LEU	0	-0.025	-0.018	30.608	0.000	0.000	0.000	0.000	0.000	0.000
91	A	117	ALA	0	0.035	0.025	33.337	0.001	0.001	0.000	0.000	0.000	0.000
92	A	118	SER	0	-0.026	-0.050	35.767	0.001	0.001	0.000	0.000	0.000	0.000
93	A	119	LEU	0	-0.023	-0.021	35.481	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	120	ILE	0	-0.018	-0.011	38.030	0.002	0.002	0.000	0.000	0.000	0.000
95	A	121	ASP	-1	-0.845	-0.870	39.964	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.108	-0.059	34.808	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.012	-0.006	37.776	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	VAL	0	0.029	-0.008	36.819	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.906	-0.940	35.800	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	126	ASP	-1	-0.803	-0.876	33.784	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	127	PHE	0	-0.017	-0.017	32.109	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.867	-0.939	31.089	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	129	ARG	1	0.833	0.903	29.960	0.075	0.075	0.000	0.000	0.000	0.000
104	A	130	VAL	0	-0.010	-0.008	27.192	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	131	ILE	0	-0.018	-0.015	26.328	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.053	-0.022	26.040	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	ILE	0	0.015	0.003	23.268	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	134	ASN	0	-0.042	-0.017	21.798	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	135	LEU	0	-0.014	-0.003	21.200	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	136	ARG	1	0.872	0.924	22.288	0.068	0.068	0.000	0.000	0.000	0.000
111	A	137	GLY	0	0.101	0.060	21.382	0.003	0.003	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.029	0.016	17.633	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	139	TRP	0	0.012	0.004	17.697	0.002	0.002	0.000	0.000	0.000	0.000
114	A	140	LEU	0	-0.006	-0.008	19.731	0.009	0.009	0.000	0.000	0.000	0.000
115	A	141	CYS	0	-0.033	-0.020	15.351	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.001	0.000	15.379	0.003	0.003	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.789	0.881	16.425	0.048	0.048	0.000	0.000	0.000	0.000
118	A	144	HIS	1	0.821	0.888	18.188	0.063	0.063	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.062	0.035	12.739	0.000	0.000	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.035	0.020	14.302	0.014	0.014	0.000	0.000	0.000	0.000
121	A	147	PRO	0	-0.019	-0.016	15.649	0.020	0.020	0.000	0.000	0.000	0.000
122	A	148	ARG	1	0.820	0.883	14.663	0.063	0.063	0.000	0.000	0.000	0.000
123	A	149	MET	0	-0.027	0.010	9.244	0.018	0.018	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.018	-0.008	13.308	0.042	0.042	0.000	0.000	0.000	0.000
125	A	151	GLU	-1	-0.926	-0.945	16.644	0.009	0.009	0.000	0.000	0.000	0.000
126	A	152	ARG	1	0.780	0.873	9.232	0.098	0.098	0.000	0.000	0.000	0.000
127	A	153	GLY	0	-0.027	-0.001	12.883	0.057	0.057	0.000	0.000	0.000	0.000
128	A	154	GLY	0	-0.018	-0.011	12.119	0.041	0.041	0.000	0.000	0.000	0.000
129	A	155	GLY	0	0.025	-0.003	8.808	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	156	ALA	0	-0.082	-0.028	6.256	0.056	0.056	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.046	0.018	7.950	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	158	VAL	0	-0.029	-0.013	7.493	0.024	0.024	0.000	0.000	0.000	0.000
133	A	159	ASN	0	0.015	-0.009	10.199	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	160	LEU	0	0.005	0.003	12.421	0.008	0.008	0.000	0.000	0.000	0.000
135	A	161	SER	0	0.005	-0.002	14.917	0.007	0.007	0.000	0.000	0.000	0.000
136	A	162	SER	0	-0.013	-0.022	18.360	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	163	LEU	0	0.046	0.023	20.667	0.011	0.011	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.026	0.012	22.919	0.009	0.009	0.000	0.000	0.000	0.000
139	A	165	GLY	0	-0.029	-0.006	23.912	0.005	0.005	0.000	0.000	0.000	0.000
140	A	166	GLN	0	-0.073	-0.047	22.146	0.010	0.010	0.000	0.000	0.000	0.000
141	A	167	VAL	0	-0.018	-0.006	25.501	0.007	0.007	0.000	0.000	0.000	0.000
142	A	168	ALA	0	0.007	0.013	28.095	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	169	VAL	0	0.039	0.019	28.285	0.000	0.000	0.000	0.000	0.000	0.000
144	A	170	GLY	0	0.021	0.021	31.179	0.000	0.000	0.000	0.000	0.000	0.000
145	A	171	GLY	0	0.033	0.021	33.322	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	172	THR	0	-0.013	-0.026	28.718	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.035	0.024	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	174	ALA	0	0.062	0.025	30.709	0.001	0.001	0.000	0.000	0.000	0.000
149	A	175	TYR	0	0.020	0.016	22.129	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	176	GLY	0	0.078	0.042	25.875	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	177	MET	0	-0.009	-0.010	26.236	0.003	0.003	0.000	0.000	0.000	0.000
152	A	178	SER	0	-0.042	-0.020	25.403	0.000	0.000	0.000	0.000	0.000	0.000
153	A	179	LYS	1	0.892	0.934	18.839	0.134	0.134	0.000	0.000	0.000	0.000
154	A	180	ALA	0	0.054	0.026	21.794	0.001	0.001	0.000	0.000	0.000	0.000
155	A	181	GLY	0	-0.015	0.001	23.457	0.007	0.007	0.000	0.000	0.000	0.000
156	A	182	ILE	0	-0.022	-0.018	17.849	0.007	0.007	0.000	0.000	0.000	0.000
157	A	183	ILE	0	-0.044	-0.008	18.683	0.002	0.002	0.000	0.000	0.000	0.000
158	A	184	GLN	0	0.032	0.019	19.587	0.009	0.009	0.000	0.000	0.000	0.000
159	A	185	LEU	0	-0.012	0.004	17.623	0.011	0.011	0.000	0.000	0.000	0.000
160	A	186	SER	0	0.041	0.013	15.432	0.007	0.007	0.000	0.000	0.000	0.000
161	A	187	ARG	1	0.879	0.946	17.030	0.017	0.017	0.000	0.000	0.000	0.000
162	A	188	ILE	0	-0.013	0.007	19.558	0.012	0.012	0.000	0.000	0.000	0.000
163	A	189	THR	0	0.003	-0.012	15.777	0.006	0.006	0.000	0.000	0.000	0.000
164	A	190	ALA	0	-0.021	-0.004	16.010	0.016	0.016	0.000	0.000	0.000	0.000
165	A	191	ALA	0	-0.084	-0.043	17.294	0.018	0.018	0.000	0.000	0.000	0.000
166	A	192	GLU	-1	-0.958	-0.981	20.863	0.041	0.041	0.000	0.000	0.000	0.000
167	A	193	LEU	0	0.024	0.001	16.422	0.007	0.007	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.976	1.001	16.291	-0.121	-0.121	0.000	0.000	0.000	0.000
169	A	195	SER	0	-0.067	-0.035	17.352	0.028	0.028	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.026	-0.012	17.802	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	197	GLY	0	0.053	0.031	14.128	0.001	0.001	0.000	0.000	0.000	0.000
172	A	198	ILE	0	-0.040	-0.003	12.149	0.049	0.049	0.000	0.000	0.000	0.000
173	A	199	ARG	1	0.761	0.872	6.515	-0.447	-0.447	0.000	0.000	0.000	0.000
174	A	200	SER	0	0.015	-0.004	11.267	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	201	ASN	0	0.008	0.015	9.852	0.012	0.012	0.000	0.000	0.000	0.000
176	A	202	THR	0	0.007	0.019	12.723	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.011	0.010	11.162	0.010	0.010	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.023	-0.019	14.321	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	205	PRO	0	0.034	0.029	16.101	0.005	0.005	0.000	0.000	0.000	0.000
180	A	206	ALA	0	-0.016	0.002	18.375	0.014	0.014	0.000	0.000	0.000	0.000
181	A	207	PHE	0	0.002	0.002	22.107	0.002	0.002	0.000	0.000	0.000	0.000
182	A	208	VAL	0	0.027	0.009	17.192	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.837	-0.922	20.579	-0.168	-0.168	0.000	0.000	0.000	0.000
184	A	210	THR	0	-0.005	-0.007	18.564	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	211	PRO	0	0.038	0.014	21.185	0.016	0.016	0.000	0.000	0.000	0.000
186	A	212	MET	0	0.011	0.036	20.904	0.016	0.016	0.000	0.000	0.000	0.000
187	A	213	GLN	0	0.029	0.006	22.032	0.010	0.010	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.041	-0.019	24.743	0.020	0.020	0.000	0.000	0.000	0.000
189	A	215	THR	0	-0.013	-0.020	26.964	0.010	0.010	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.033	-0.012	27.598	0.008	0.008	0.000	0.000	0.000	0.000
191	A	217	MET	0	-0.020	-0.032	25.523	0.010	0.010	0.000	0.000	0.000	0.000
192	A	218	ALA	0	0.009	0.012	30.147	0.005	0.005	0.000	0.000	0.000	0.000
193	A	219	MET	0	-0.051	-0.007	32.906	0.007	0.007	0.000	0.000	0.000	0.000
194	A	220	PHE	0	-0.058	-0.033	34.400	0.002	0.002	0.000	0.000	0.000	0.000
195	A	221	ASP	-1	-0.919	-0.959	36.694	-0.063	-0.063	0.000	0.000	0.000	0.000
196	A	222	GLY	0	0.018	0.021	39.902	0.003	0.003	0.000	0.000	0.000	0.000
197	A	223	ALA	0	-0.013	-0.030	41.804	0.000	0.000	0.000	0.000	0.000	0.000
198	A	224	LEU	0	0.002	0.004	42.076	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	GLY	0	0.056	0.033	39.647	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	226	ALA	0	-0.002	0.002	38.907	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	227	GLY	0	-0.039	0.000	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.052	0.024	35.804	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	229	ALA	0	0.050	0.019	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	230	ARG	1	0.984	0.992	31.280	0.069	0.069	0.000	0.000	0.000	0.000
205	A	231	SER	0	-0.036	-0.041	32.195	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	232	MET	0	-0.010	0.016	31.004	0.003	0.003	0.000	0.000	0.000	0.000
207	A	233	ILE	0	0.036	0.013	26.227	0.001	0.001	0.000	0.000	0.000	0.000
208	A	234	ALA	0	-0.016	-0.006	28.015	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	235	ARG	1	0.845	0.903	30.206	0.054	0.054	0.000	0.000	0.000	0.000
210	A	236	LEU	0	-0.041	-0.018	27.826	0.005	0.005	0.000	0.000	0.000	0.000
211	A	237	GLN	0	-0.006	-0.017	22.253	0.002	0.002	0.000	0.000	0.000	0.000
212	A	238	GLY	0	0.012	0.027	25.023	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.720	0.806	19.600	0.182	0.182	0.000	0.000	0.000	0.000
214	A	240	MET	0	0.005	0.026	22.617	0.001	0.001	0.000	0.000	0.000	0.000
215	A	241	ALA	0	0.003	0.009	18.330	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.035	0.005	17.253	0.005	0.005	0.000	0.000	0.000	0.000
217	A	243	PRO	0	0.031	-0.005	15.470	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	244	GLU	-1	-0.763	-0.883	12.333	-0.459	-0.459	0.000	0.000	0.000	0.000
219	A	245	GLU	-1	-0.785	-0.839	11.701	-0.294	-0.294	0.000	0.000	0.000	0.000
220	A	246	MET	0	-0.027	-0.012	12.359	0.003	0.003	0.000	0.000	0.000	0.000
221	A	247	ALA	0	0.031	0.014	8.936	0.009	0.009	0.000	0.000	0.000	0.000
222	A	248	GLY	0	0.018	0.017	7.553	-0.134	-0.134	0.000	0.000	0.000	0.000
223	A	249	ILE	0	-0.008	-0.002	7.607	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	250	VAL	0	-0.013	-0.011	6.595	0.062	0.062	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.050	0.018	2.443	-0.690	-0.002	0.683	-0.231	-1.139	0.001
226	A	252	PHE	0	0.029	0.020	3.203	-1.442	-0.222	0.099	-0.596	-0.723	-0.005
227	A	253	LEU	0	-0.017	-0.002	5.528	0.226	0.226	0.000	0.000	0.000	0.000
228	A	254	LEU	0	-0.001	0.013	3.019	-0.455	0.132	0.154	-0.151	-0.589	0.000
229	A	255	SER	0	-0.021	-0.016	2.552	-1.186	0.314	0.994	-0.771	-1.722	0.000
230	A	256	ASP	-1	-0.834	-0.928	3.303	2.031	1.924	0.049	0.457	-0.398	0.000
231	A	257	ASP	-1	-0.888	-0.934	5.559	0.648	0.648	0.000	0.000	0.000	0.000
232	A	258	ALA	0	-0.067	-0.024	6.585	-0.151	-0.151	0.000	0.000	0.000	0.000
233	A	259	SER	0	-0.001	-0.011	8.472	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	260	MET	0	-0.036	-0.023	10.335	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.034	-0.003	10.392	-0.059	-0.059	0.000	0.000	0.000	0.000
236	A	262	THR	0	0.033	0.016	11.464	0.005	0.005	0.000	0.000	0.000	0.000
237	A	263	GLY	0	0.033	0.013	13.956	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	264	THR	0	-0.085	-0.047	13.648	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	265	THR	0	0.009	-0.009	15.721	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	266	GLN	0	0.063	0.047	12.581	0.009	0.009	0.000	0.000	0.000	0.000
241	A	267	ILE	0	0.004	-0.003	15.408	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	268	ALA	0	-0.007	-0.009	15.276	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.734	-0.892	17.417	-0.089	-0.089	0.000	0.000	0.000	0.000
244	A	270	GLY	0	-0.015	0.003	20.411	0.006	0.006	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.031	0.020	22.148	0.006	0.006	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.047	-0.021	24.411	0.008	0.008	0.000	0.000	0.000	0.000
247	A	273	ILE	0	-0.028	-0.035	23.383	0.006	0.006	0.000	0.000	0.000	0.000
248	A	274	ALA	0	-0.042	-0.009	25.232	0.007	0.007	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.001	0.000	27.274	0.006	0.006	0.000	0.000	0.000	0.000
250	A	276	LEU	0	-0.024	-0.005	30.793	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	277	TRP	0	-0.037	-0.009	27.120	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:LEU)